2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

C31H30BrClIN3 — CID 142064241

About 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (PubChem CID 142064241) has the molecular formula C31H30BrClIN3 and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
• PubChem CID: 142064241
• Molecular Formula: C31H30BrClIN3
• Molecular Weight: 686.86 g/mol
• Exact Mass: 685.04
• IUPAC Name: 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
• SMILES: Clc1cccc(CN2C=CCCI=C2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1
• InChI: InChI=1S/C31H30BrClIN3/c32-27-13-10-24(11-14-27)16-19-36(22-29-15-12-26-7-1-2-9-30(26)35-29)23-31-34-17-3-4-18-37(31)21-25-6-5-8-28(33)20-25/h1-2,4-15,18,20H,3,16-17,19,21-23H2
• InChIKey: VKEXGSNYFWTJDQ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

The IUPAC name of 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (CID 142064241) is 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.

What is the SMILES notation for 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

The canonical SMILES for 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is Clc1cccc(CN2C=CCCI=C2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1.

What is the InChIKey of 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

The InChIKey is VKEXGSNYFWTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrClIN3/c32-27-13-10-24(11-14-27)16-19-36(22-29-15-12-26-7-1-2-9-30(26)35-29)23-31-34-17-3-4-18-37(31)21-25-6-5-8-28(33)20-25/h1-2,4-15,18,20H,3,16-17,19,21-23H2.

What are the key properties of 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine has a molecular weight of 686.86 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[[3-[(3-chlorophenyl)methyl]-1λ3-ioda-3-azacyclohepta-1,4-dien-2-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is sourced from PubChem (CID 142064241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).